update CUDA Toolkit / GPU compatibility lists and GPU package compilation settings

cmake/Modules/Packages/GPU.cmake

@@ -82,6 +82,7 @@ if(GPU_API STREQUAL "CUDA")
 
   # apply the following to build "fat" CUDA binaries only for known CUDA toolkits since version 8.0
   # only the Kepler achitecture and beyond is supported
+  # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
   if(CUDA_VERSION VERSION_LESS 8.0)
     message(FATAL_ERROR "CUDA Toolkit version 8.0 or later is required")
   elseif(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
@@ -120,14 +121,14 @@ if(GPU_API STREQUAL "CUDA")
     if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
       string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
     endif()
-    # Hopper (GPU Arch 9.0) is supported by CUDA 12.0? and later
+    # Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
+    if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
+      string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+    endif()
+    # Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
     if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
       string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
     endif()
-    #    # Lovelace (GPU Arch 9.x) is supported by CUDA 12.0? and later
-    #if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
-    #  string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_9x,code=[sm_9x,compute_9x]")
-    #endif()
   endif()
 
   cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC}
@@ -276,6 +277,7 @@ elseif(GPU_API STREQUAL "HIP")
     else()
       # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
       # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
+      # comparison chart according to: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
       set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}")
       # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
       if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
@@ -305,9 +307,17 @@ elseif(GPU_API STREQUAL "HIP")
       if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
         string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
       endif()
-      # Hopper (GPU Arch 9.0) is supported by CUDA 12.0? and later
+      # Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
+        string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
+      endif()
+      # Lovelace (GPU Arch 8.9) is supported by CUDA 11.8 and later
+      if(CUDA_VERSION VERSION_GREATER_EQUAL "11.8")
+        string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+      endif()
+      # Hopper (GPU Arch 9.0) is supported by CUDA 12.0 and later
       if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
-        string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
+        string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_90,code=[sm_90,compute_90]")
       endif()
     endif()
   endif()

doc/src/Build_extras.rst

@@ -151,7 +151,9 @@ CMake build
 * sm_60 or sm_61 for Pascal (supported since CUDA 8)
 * sm_70 for Volta (supported since CUDA 9)
 * sm_75 for Turing (supported since CUDA 10)
-* sm_80 for Ampere (supported since CUDA 11)
+* sm_80 or sm_86 for Ampere (supported since CUDA 11, sm_86 since CUDA 11.1)
+* sm_89 for Lovelace (supported since CUDA 11.8)
+* sm_90 for Hopper (supported since CUDA 12.0)
 
 A more detailed list can be found, for example,
 at `Wikipedia's CUDA article <https://en.wikipedia.org/wiki/CUDA#GPUs_supported>`_

lib/gpu/Makefile.linux

@@ -45,6 +45,12 @@ CUDA_ARCH = -arch=sm_60
 #CUDA_ARCH = -arch=sm_80
 #CUDA_ARCH = -arch=sm_86
 
+# Lovelace hardware
+#CUDA_ARCH = -arch=sm_89
+
+# Hopper hardware
+#CUDA_ARCH = -arch=sm_90
+
 # this setting should match LAMMPS Makefile
 # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
 

lib/gpu/Makefile.linux_multi

@@ -37,13 +37,17 @@ CUDA_ARCH = -arch=sm_50
 #CUDA_ARCH = -arch=sm_80
 #CUDA_ARCH = -arch=sm_86
 
+# Lovelace hardware
+#CUDA_ARCH = -arch=sm_89
+
 # Hopper hardware
 #CUDA_ARCH = -arch=sm_90
 
 CUDA_CODE = -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] \
 	    -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] \
 	    -gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_75,code=[sm_75,compute_75] \
-	    -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86]
+	    -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86] \
+	  # -gencode arch=compute_89,code=[sm_89,compute_89] -gencode arch=compute_90,code=[sm_90,compute_90]
 
 CUDA_ARCH += $(CUDA_CODE)